1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione

C19H18F3N3O4S — CID 57287279

IUPAC1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(COC4CCCCO4)c3c2)c1=O
InChIInChI=1S/C19H18F3N3O4S/c1-24-15(19(20,21)22)9-16(26)25(18(24)27)11-5-6-14-12(8-11)13(23-30-14)10-29-17-4-2-3-7-28-17/h5-6,8-9,17H,2-4,7,10H2,1H3
InChIKeyQWAIKLIEOOTBDC-UHFFFAOYSA-N
MW441.43 g/mol
LogP3.21
Rot. Bonds4

About 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione

1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (PubChem CID 57287279) has the molecular formula C19H18F3N3O4S and a molecular weight of 441.43 g/mol. Its IUPAC name is 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
PubChem CID57287279
Molecular FormulaC19H18F3N3O4S
Molecular Weight441.43 g/mol
Exact Mass441.10
IUPAC Name1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(COC4CCCCO4)c3c2)c1=O
InChIInChI=1S/C19H18F3N3O4S/c1-24-15(19(20,21)22)9-16(26)25(18(24)27)11-5-6-14-12(8-11)13(23-30-14)10-29-17-4-2-3-7-28-17/h5-6,8-9,17H,2-4,7,10H2,1H3
InChIKeyQWAIKLIEOOTBDC-UHFFFAOYSA-N
XLogP3.21
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.43
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(but-2-enoxymethyl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54289150
2-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]acetonitrile
CID 22119923
3-[3-(1,3-dithiolan-2-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634203
1-methyl-3-(3-propan-2-yloxy-1,2-benzothiazol-5-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 15906564
3-[3-(2,5-diethylthiophen-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634205
2-hydroxy-3-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]butanedinitrile
CID 151265468
2-[[5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-1,2-benzothiazol-3-yl]methoxy]acetic acid
CID 54066199
3-[3-(1-hydroxy-5-imino-4,4-dimethyl-2-oxopyrrolidin-3-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 20634239
3-[3-[[5-chloro-4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 54206534
CID 159204325
CID 159204325
N-benzylsulfonyl-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazole-3-carboxamide
CID 22119865
2-[2-methyl-4-[5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]-1,2-benzothiazol-3-yl]phenoxy]propanenitrile
CID 70098507

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione (CID 57287279) is 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is Cn1c(C(F)(F)F)cc(=O)n(-c2ccc3snc(COC4CCCCO4)c3c2)c1=O.
What is the InChIKey of 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
The InChIKey is QWAIKLIEOOTBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O4S/c1-24-15(19(20,21)22)9-16(26)25(18(24)27)11-5-6-14-12(8-11)13(23-30-14)10-29-17-4-2-3-7-28-17/h5-6,8-9,17H,2-4,7,10H2,1H3.
What are the key properties of 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione?
1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione has a molecular weight of 441.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(oxan-2-yloxymethyl)-1,2-benzothiazol-5-yl]-6-(trifluoromethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 57287279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).